1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C30H27N3O3 — CID 50864430

About 1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50864430) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50864430
• Molecular Formula: C30H27N3O3
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.21
• IUPAC Name: 1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CC1=CC(C)(C)N(C)c2ccc(C=C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)cc21
• InChI: InChI=1S/C30H27N3O3/c1-20-19-30(2,3)31(4)26-16-15-21(17-24(20)26)18-25-27(34)32(22-11-7-5-8-12-22)29(36)33(28(25)35)23-13-9-6-10-14-23/h5-19H,1-4H3
• InChIKey: PGHLMZUFRFCQLJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50864430) is 1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CC1=CC(C)(C)N(C)c2ccc(C=C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)cc21.

What is the InChIKey of 1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is PGHLMZUFRFCQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-20-19-30(2,3)31(4)26-16-15-21(17-24(20)26)18-25-27(34)32(22-11-7-5-8-12-22)29(36)33(28(25)35)23-13-9-6-10-14-23/h5-19H,1-4H3.

What are the key properties of 1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 477.56 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50864430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).